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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 21.4481 5.3548 8.4752 10.198 5.9405 4.6844 28.3941 3.4026 7.6651 24.1866 6.0252 4.6128 9.2852 6.0968 11.1109 9.0615 22.4638 7.8888 13.8494 10.6063 9.7897 14.4538 17.8996 4.6783 4.6783 2.866 2 2.866 15.4695 18.9152 25.8067 26.6736 26.0129 27.0073 27.4156 24.8939 26.7798 4.9917 4.4026 5.9422 4.9889 24.0838 27.6941 6.7523 23.171 3.732 27.8003 5.2619 3.732 26.9923 22.361 12.8337 2.866 13.7466 11.9209 27.0986 2 13.2421 12.4254 14.5566 20.6381 19.7252 16.2795 17.1923 18.0024 25.3242 27.2528 25.3962 26.0118 26.8773 27.5966 25.2414 24.4486 26.6309 26.1613 5.4309 4.122 6.4942 5.4266 7.0999 6.307 28.195 23.5186 22.7257 3.0935 5.8819 28.3672 26.3967 26.7196 13.2444 12.2685 11.4757 27.7151 27.1645 26.4821 5.8346 4.0228 1.4631 13.808 13.4952 12.6761 11.8595 12.1723 12.9914 8.8084 2.3291 3.403 20.2905 21.0833 14.4154 15.5332 20.0728 19.28 16.6271 15.8342 10.2428 16.8447 17.6376 18.9789 1.2758 1.6774 0.4376 0.6157 -1.3268 0.9354 1.2579 -0.8224 -0.1488 0.0508 2.4194 2.3478 1.024 1.007 0.2074 -0.3724 -0.1272 1.2476 -1.0176 1.5285 -0.2972 1.5582 1.9143 -2.5847 -4.1942 -2.3894 -3.8894 -5.3894 0.1552 0.5113 1.2236 1.7221 0.2451 0.1388 1.0517 1.6319 2.7164 -0.0162 -0.8242 -0.3268 -1.6342 1.0455 3.1216 0.2596 1.4538 -2.8894 4.1159 -3.3894 -3.8894 4.7051 0.8675 0.3854 -4.3894 -0.0229 0.7938 5.6994 -2.8894 1.2983 -0.5274 0.5635 0.6894 1.0977 0.7416 0.3333 0.9196 0.8342 1.9433 0.1813 -0.3749 -0.4674 -0.0538 2.1453 2.0634 3.3183 2.6743 0.4215 -0.2713 -0.6093 -2.0734 0.773 0.691 2.7563 1.9672 1.8853 -0.285 -3.3894 4.3671 4.877 4.1483 -0.3864 1.3072 1.2252 5.6336 6.3159 5.7653 3.0094 2.1572 -2.5794 1.0451 1.8642 1.5514 -0.2742 -1.0934 -0.7806 -0.9384 -5.6994 -5.6994 0.176 0.2579 -1.2707 -0.4615 1.6111 1.5292 1.255 1.173 2.0308 -0.1801 -0.0982 -0.1054 8 8 8 8 8 8 8 8 6 6 6 6 5 5 8 8 3 24 24 25 25 26 26 27 27 31 32 38 39 40 41 46 49 54 46 48 48 49 46 57 53 57 36 37 6 8 44 24 49 53 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1860 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE034000000000000000000000000001E24400002C000000000000005801F800001E04100820000F1CE5D70687F0BFCC1718A841A773748280802D3110B00958A168541883581A68C9401E44080F9602FB0023FABAC2AF80000000000000000000000000000000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 3-oxo-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-oxo-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioic acid S-[2-[[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>S</I>-[2-[3-[[4-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxo-4-[(1<I>R</I>,2<I>S</I>)-3-oxo-2-[(<I>Z</I>)-pent-2-enyl]cyclopentyl]butanethioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxo-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidene-4-[(1R,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-keto-4-[(1R,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioic acid S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QGJLCXXJEFRWHP-ZRHHFSRKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1001.24080468 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H54N7O19P3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1001.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC=CCC1C(CCC1=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 423 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1001.24080468 65 7 6 1 1 1 0 0 1 -1